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CdH6N2O

Alexandria ALEX

Alex-ID: agm004944516 · Space group: C2/c (#15)

Basic Information

Formula
CdH6N2O
Alex-ID
agm004944516
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
204.68
ų
Cell a
6.3949
Å
Cell b
6.3949
Å
Cell c
8.4738
Å
α angle
129.37
°
β angle
129.37
°
γ angle
71.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdH6N2O
Cd
2.00 · 10.0%
H
12.00 · 60.0%
N
4.00 · 20.0%
O
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0844
eV/atom
Formation energy
-0.6311
eV/atom
Corrected total energy
-95.0732
eV
Raw total energy
-93.6686
eV

Electronic Structure

Indirect band gap
2.2536
eV
Direct band gap
2.2735
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1170_spg15

Decomposition

CdN H5NO H3N Cd

Computed at

2022-07-23 13:59:10.054061

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004944516).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm004944516
data_agm004944516
_cell_length_a     6.39487
_cell_length_b     6.39487
_cell_length_c     8.47380
_cell_angle_alpha  129.37436
_cell_angle_beta   129.37436
_cell_angle_gamma  71.83175
_cell_volume       204.67569
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cd1 Cd 0.21511 0.78489 0.25000 1.00000
  Cd2 Cd 0.78489 0.21511 0.75000 1.00000
  H1 H 0.76567 0.07214 0.10602 1.00000
  H2 H 0.92786 0.23433 0.39398 1.00000
  H3 H 0.23433 0.92786 0.89398 1.00000
  H4 H 0.07214 0.76567 0.60602 1.00000
  H5 H 0.36003 0.30320 0.18541 1.00000
  H6 H 0.69680 0.63997 0.31459 1.00000
  H7 H 0.63997 0.69680 0.81459 1.00000
  H8 H 0.30320 0.36003 0.68541 1.00000
  H9 H 0.14198 0.35462 0.24438 1.00000
  H10 H 0.64538 0.85802 0.25562 1.00000
  H11 H 0.85802 0.64538 0.75562 1.00000
  H12 H 0.35462 0.14198 0.74438 1.00000
  N1 N 0.35963 0.17134 0.64139 1.00000
  N2 N 0.82866 0.64037 0.85861 1.00000
  N3 N 0.64037 0.82866 0.35861 1.00000
  N4 N 0.17134 0.35963 0.14139 1.00000
  O1 O 0.76492 0.23508 0.25000 1.00000
  O2 O 0.23508 0.76492 0.75000 1.00000
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